(4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one

C26H22N2O — CID 101467115

IUPAC(4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one
SMILESC#CC[C@H]1C(=O)N(Cc2ccccc2)C(c2ccccc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C26H22N2O/c1-2-12-23-24(21-15-8-4-9-16-21)27-25(22-17-10-5-11-18-22)28(26(23)29)19-20-13-6-3-7-14-20/h1,3-11,13-18,23-24H,12,19H2/t23-,24+/m1/s1
InChIKeyXPIDYIXHQNRCKD-RPWUZVMVSA-N
MW378.48 g/mol
LogP4.86
Rot. Bonds5

About (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one

(4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one (PubChem CID 101467115) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name(4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one
PubChem CID101467115
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name(4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one
SMILESC#CC[C@H]1C(=O)N(Cc2ccccc2)C(c2ccccc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C26H22N2O/c1-2-12-23-24(21-15-8-4-9-16-21)27-25(22-17-10-5-11-18-22)28(26(23)29)19-20-13-6-3-7-14-20/h1,3-11,13-18,23-24H,12,19H2/t23-,24+/m1/s1
InChIKeyXPIDYIXHQNRCKD-RPWUZVMVSA-N
XLogP4.86
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-1-benzyl-5-ethenyl-2,4-diphenyl-4,5-dihydropyrimidin-6-one
CID 100964466
(3R,4S)-1-benzyl-4-phenyl-3-prop-2-ynylpyrrolidin-2-one
CID 90404455
3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione
CID 106509603
(3-benzyl-2,5-diphenyl-4,5-dihydroimidazol-4-yl)-phenylmethanone
CID 563948
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(4S,5S)-1-benzyl-2-(4-fluorophenyl)-4,5-diphenyl-4,5-dihydroimidazole
CID 53243818
(3R,4R)-1-benzyl-4,6-diphenyl-3-sulfanyl-3,4-dihydropyridin-2-one
CID 102406763
(3R,4R)-3-amino-1-benzyl-4,6-diphenyl-3,4-dihydropyridin-2-one
CID 135011947
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
5-benzyl-3-(trifluoromethyl)-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 102491406
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one?
The IUPAC name of (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one (CID 101467115) is (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one?
The canonical SMILES for (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one is C#CC[C@H]1C(=O)N(Cc2ccccc2)C(c2ccccc2)=N[C@H]1c1ccccc1.
What is the InChIKey of (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one?
The InChIKey is XPIDYIXHQNRCKD-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H22N2O/c1-2-12-23-24(21-15-8-4-9-16-21)27-25(22-17-10-5-11-18-22)28(26(23)29)19-20-13-6-3-7-14-20/h1,3-11,13-18,23-24H,12,19H2/t23-,24+/m1/s1.
What are the key properties of (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one?
(4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one has a molecular weight of 378.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-benzyl-2,4-diphenyl-5-prop-2-ynyl-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 101467115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).